3-(1-methylcyclopropyl)-3-oxopropanenitrile

• ChemBase ID: 798004
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: C(#N)CC(=O)C1(CC1)C
• Canonical SMILES: N#CCC(=O)C1(C)CC1
• InChI: InChI=1S/C7H9NO/c1-7(3-4-7)6(9)2-5-8/h2-4H2,1H3
• InChIKey: GSPAKADVCIANQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylcyclopropyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(1-methylcyclopropyl)-3-oxopropanenitrile
• Synonyms: 3-(1-Methyl-cyclopropyl)-3-oxo-propionitrile

Database IDs

• CAS Number: 88485-78-3

CALCULATED PROPERTIES

• Acid pKa: 7.657892
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3892618
• LogD (pH = 7.4): 1.2015462
• Log P: 1.3922677
• Molar Refractivity: 33.4184 cm^3
• Polarizability: 12.819875 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%